Compound information
- Natural Products
- NACP8470
- Molecular Formula
- C17H26O3
- Molecular Weight
- 278.188194692 g/mol
- Structure
-
- IUPAC Name
- 12-oxoheptadeca-5,8,10-trienoic acid
- InChI
- InChI=1S/C17H26O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14H,2-4,9-10,12-13,15H2,1H3,(H,19,20)
- InChI Key
- BEHRKNVAYQNKGG-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCC=CCC=CC=CC(=O)CCCCC
- CAS
- 103374-38-5
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0319663
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 4.493 |
| LogS | -3.667 | LogD | 2.726 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.584 | Pgp substrate | 0.001 |
| HIA | 0.973 | F20 % | 0.988 |
| F30 % | 0.485 | Caco-2 | -4.697 |
| MDCK | -4.561 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 84.175 |
| VD | 0.362 | Fu | 1.203 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.757 | CYP1A2 substrate | 0.333 |
| CYP2A6 substrate | 0.391 | CYP2B6 substrate | 0.476 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.335 |
| CYP2C8 substrate | 0.557 | CYP2C9 inhibitor | 0.689 |
| CYP2C9 substrate | 0.079 | CYP2D6 inhibitor | 0.123 |
| CYP2D6 substrate | 0.192 | CYP2E1 substrate | 0.216 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.027 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.921 | CL | 2.982 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.522 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.456 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.795 | Eye Corrosion | 0.053 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.512 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.933 | IGC50 | 3.741 |
| LC50FM | 5.309 | LC50DM | 5.984 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.399 |
| NR-AhR | 0.004 | NR-Aromatase | 0.073 |
| NR-ER | 0.225 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.384 | SR-HSE | 0.805 |
| SR-MMP | 0.024 | SR-p53 | 0.57 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.